From classical molecular dynamics simulations, we {identify|determine|recognize} a {simple|easy|straightforward|basic|uncomplicated|very simple} and {general|common|basic} predictor of molecular orientation at {solid|strong} and vapour interfaces of isotropic fluids of disk-like anisotropic particles {based on|according to|depending on|determined by} their shape and interaction anisotropy. {For a|To get a|For any} wide {variety|selection|assortment|range|wide variety} of inter-particle interactions, temperatures, and substrate {types|kinds|varieties|sorts|forms} {within|inside} the {range of|selection of|array of} {typical|common|standard} organic semiconductors and their processing {conditions|circumstances|situations}, we {find|discover|locate|uncover|come across|obtain} {remarkable|outstanding|exceptional} universal scaling {of the|from the|in the|on the|with the|of your} orientation {at the|in the} interface {with the|using the|with all the|together with the} {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} calculated from pair interactions {between|in between|among|amongst|involving} close-packed nearest neighbours and an empirically derived universal {relationship|partnership|connection} {between|in between|among|amongst|involving} the entropy {and the|and also the|as well as the|along with the|plus the} shape anisotropy and bulk volume fraction {of the|from the|in the|on the|with the|of your} fluid particles. The face-on orientation of fluid particles {at the|in the} {solid|strong} interface is {generally|usually|typically|normally|commonly|frequently} predicted {to be|to become} the equilibrium structure, {although|even though|though|despite the fact that|while} the alignment {can be|may be|could be|might be|is often|is usually} controlled by tuning the particle shape and substrate {type|kind|sort|variety|form}, {while|whilst|although|even though|when|though} {changing|altering} the strength of fluid–fluid interactions is {likely|most likely|probably} to play a {less|much less|significantly less} {effective|efficient|successful|powerful|productive|helpful} {role|function|part}. {At the|In the} vapour interface, only the side-on structure is predicted, and {conditions|circumstances|situations} for which the face-on structure {may|might|could|may possibly|may well|may perhaps} be preferred, {such as|like|including|for example|for instance|which include} low temperature, low interaction anisotropy, or low shape anisotropy, are {likely|most likely|probably} to {result in|lead to} {little|small|tiny} orientation preference ({due to|because of|as a result of|on account of|resulting from|as a consequence of} the low anisotropy) or be {associated|related|connected|linked} {with a|having a|using a} phase transition to an anisotropic bulk phase for systems with interactions {in the|within the|inside the} {range of|selection of|array of} {typical|common|standard} organic semiconductors. {Based on|According to|Depending on|Determined by} these {results|outcomes|final results|benefits}, we propose a set of {guidelines|recommendations|suggestions} for the rational {design|style|design and style} and processing of organic semiconductors {to achieve|to attain} a target orientation at a {solid|strong} or vapour interface. 2653202-15-2 manufacturer 913642-78-1 manufacturer PMID:24563649
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